3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

C21H22N2O3S — CID 55379953

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-6-8-16(9-7-15)14-27-13-11-22-19(24)10-12-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-9H,10-14H2,1H3,(H,22,24)
InChIKeyKSXZHRNIQNLXEY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.03
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 55379953) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID55379953
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-6-8-16(9-7-15)14-27-13-11-22-19(24)10-12-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-9H,10-14H2,1H3,(H,22,24)
InChIKeyKSXZHRNIQNLXEY-UHFFFAOYSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 27990969
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 35828474
(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 25487819
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2712696
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 46653367
N-[2-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide;hydrochloride
CID 126460177
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
CID 108538484
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8743244
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 8749612
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 36873203

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 55379953) is 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is Cc1ccc(CSCCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is KSXZHRNIQNLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-6-8-16(9-7-15)14-27-13-11-22-19(24)10-12-23-20(25)17-4-2-3-5-18(17)21(23)26/h2-9H,10-14H2,1H3,(H,22,24).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 55379953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).